MassBank Record: PR305117



 Yohimbic Acid; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR305117
RECORD_TITLE: Yohimbic Acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Yohimbic Acid CH$COMPOUND_CLASS: Corynanthean-type alkaloids CH$FORMULA: C20H24N2O3 CH$EXACT_MASS: 340.423 CH$SMILES: OC1CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC2C1C(O)=O CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) CH$LINK: INCHIKEY AADVZSXPNRLYLV-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 3.814383 AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 339.17141614783
PK$SPLASH: splash10-000i-0149000000-635ab51ffee42a253302 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 120.05837 7.0 7 123.07956 5.0 5 140.10716 6.0 6 142.07103 15.0 15 143.06262 7.0 7 143.07487 6.0 6 144.07915 6.0 6 144.08493 8.0 8 152.1172 8.0 8 155.07648 11.0 11 156.08052 16.0 16 156.08881 10.0 10 161.75781 8.0 8 168.05608 5.0 5 169.07561 29.0 29 170.07707 7.0 7 178.08087 5.0 5 182.10243 5.0 5 183.08499 5.0 5 183.09204 6.0 6 199.25958 6.0 6 207.10056 5.0 5 211.12189 5.0 5 211.12875 16.0 16 221.10756 8.0 8 233.11224 6.0 6 237.13812 5.0 5 237.14716 7.0 7 239.16042 6.0 6 252.14946 5.0 5 263.15173 5.0 5 273.14038 5.0 5 274.13312 5.0 5 275.15527 6.0 6 277.16965 185.0 185 278.15997 5.0 5 278.17657 16.0 16 279.17865 10.0 10 289.64865 6.0 6 293.02417 6.0 6 293.16666 36.0 36 294.17532 10.0 10 295.18161 129.0 129 296.19073 10.0 10 297.18109 7.0 7 321.15561 42.0 42 321.16827 12.0 12 339.16959 1000.0 999 //

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